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Showing structure for CDB000300 (α-pinene)
82227 -OEChem-09032121183D 26 27 0 1 0 0 0 0 0999 V2000 1.1133 -0.3454 0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8716 1.1256 -0.2354 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0975 -0.6846 -0.7012 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4542 0.4781 -1.5953 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3016 1.8050 0.4927 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4176 -0.3422 -0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9571 -0.6355 1.7136 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4387 -0.9381 -0.2217 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4911 0.8736 0.5021 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5270 -1.3365 -0.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7595 1.7643 -0.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0823 -1.6750 -1.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2592 0.2241 -2.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2903 1.0344 -2.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5730 2.7322 -0.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0198 2.0672 1.5179 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9729 -1.7165 1.8978 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0426 -0.2620 2.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7868 -0.1973 2.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6704 -0.7961 -1.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4591 -2.0199 -0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2717 -0.4980 0.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4036 1.2105 0.9828 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4296 -0.9631 0.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2275 -2.2627 0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7841 -1.5710 -1.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 9 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 82227 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 6 10 0.14 23 0.15 3 0.12 5 0.14 6 -0.25 9 -0.29 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 3 1 7 8 hydrophobe 7 1 2 3 4 5 6 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 10 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0001413300000001 > <PUBCHEM_MMFF94_ENERGY> 33.1177 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 12423570 1 8564389234730618452 13024252 1 14781259704805021846 137420 1 13897718458624371956 14128692 85 18187651335525311374 16945 1 18126294038493647620 18185500 45 18113901502966319347 20653091 64 18188489206577715355 21040471 1 17695365684619713221 21922407 69 18042677308814533896 29004967 10 18341609360367238090 369184 2 17314232159726281570 5084963 1 17822580528535957447 68250623 7 18341348737683602828 > <PUBCHEM_SHAPE_MULTIPOLES> 205.8 2.6 1.55 1.28 0.48 0.42 -0.09 -1.28 -0.03 0.3 -0.13 -0.37 -0.04 -0.26 > <PUBCHEM_SHAPE_SELFOVERLAP> 431.055 > <PUBCHEM_SHAPE_VOLUME> 119.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB000300 (α-pinene)